General Information of the Compound
| Compound ID |
CP0543535
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| Compound Name |
(3R,6S,9S,12S,15R,18S,21S,24S,27S,30S,33S,36S)-27,33-bis[(2S)-butan-2-yl]-21,24,30-tris(3-carbamimidamidopropyl)-18-(hydroxymethyl)-36-[(4-hydroxyphenyl)methyl]-6,12-bis(1H-indol-3-ylmethyl)-4,15,34-trimethyl-9-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carboxamide
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| Structure |
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| Formula |
C80H120N24O15S
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| Molecular Weight |
1690.06
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@H](N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(N)=O
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| InChI |
InChI=1S/C80H120N24O15S/c1-10-43(5)64-74(116)96-55(24-17-31-89-79(84)85)68(110)95-54(23-16-30-88-78(82)83)69(111)101-61(39-105)73(115)93-45(7)67(109)98-58(35-47-37-91-52-21-14-12-19-50(47)52)72(114)99-57(33-42(3)4)71(113)100-60(36-48-38-92-53-22-15-13-20-51(48)53)76(118)103(8)62(66(81)108)40-120-41-63(107)94-59(34-46-26-28-49(106)29-27-46)77(119)104(9)65(44(6)11-2)75(117)97-56(70(112)102-64)25-18-32-90-80(86)87/h12-15,19-22,26-29,37-38,42-45,54-62,64-65,91-92,105-106H,10-11,16-18,23-25,30-36,39-41H2,1-9H3,(H2,81,108)(H,93,115)(H,94,107)(H,95,110)(H,96,116)(H,97,117)(H,98,109)(H,99,114)(H,100,113)(H,101,111)(H,102,112)(H4,82,83,88)(H4,84,85,89)(H4,86,87,90)/t43-,44-,45+,54-,55-,56-,57-,58-,59-,60-,61-,62-,64-,65-/m0/s1
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| InChIKey |
GSNXOPMMANYPOJ-SAQCNBIFSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound